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CHEMSTAR-ZINC04572004

 MMsINC code: MMs01119969
Type: Ionized
Formula: C21H22NO4S-
SMILES:   S1CC(NC1c1ccc(OC(=O)c2ccc(cc2)C(C)(C)C)cc1)C(=O)[O-]
InChI:   InChI=1/C21H23NO4S/c1-21(2,3)15-8-4-14(5-9-15)20(25)26-16-10-6-13(7-11-16)18-22-17(12-27-18)19(23)24/h4-11,17-18,22H,12H2,1-3H3,(H,23,24)/p-1/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -6.53676  SlogP: 2.7523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411343  Sterimol/B1: 2.8945  Sterimol/B2: 3.39175  Sterimol/B3: 4.01171
  Sterimol/B4: 5.33506  Sterimol/L: 20.8443 
 
 Surface and Volume Properties
  Accessible surface: 662.192  Positive charged surface: 369.408  Negative charged surface: 292.784  Volume: 364.625
  Hydrophobic surface: 447.155  Hydrophilic surface: 215.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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MMs01119968
CHEMSTAR-ZINC04572004